3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

C22H30N4O — CID 72928311

IUPAC3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
SMILESCC(C)n1cc(CN2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)cn1
InChIInChI=1S/C22H30N4O/c1-15(2)26-13-16(11-23-26)12-25-14-20(18-4-3-5-19(27)10-18)22-21(25)17-6-8-24(22)9-7-17/h3-5,10-11,13,15,17,20-22,27H,6-9,12,14H2,1-2H3/t20-,21+,22+/m0/s1
InChIKeyKNUXWIIOLLYFJC-BHDDXSALSA-N
MW366.51 g/mol
LogP3.23
Rot. Bonds4

About 3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol (PubChem CID 72928311) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol.

Molecular Properties

Compound Name3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
PubChem CID72928311
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
SMILESCC(C)n1cc(CN2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)cn1
InChIInChI=1S/C22H30N4O/c1-15(2)26-13-16(11-23-26)12-25-14-20(18-4-3-5-19(27)10-18)22-21(25)17-6-8-24(22)9-7-17/h3-5,10-11,13,15,17,20-22,27H,6-9,12,14H2,1-2H3/t20-,21+,22+/m0/s1
InChIKeyKNUXWIIOLLYFJC-BHDDXSALSA-N
XLogP3.23
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The IUPAC name of 3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol (CID 72928311) is 3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol.
What is the SMILES notation for 3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The canonical SMILES for 3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol is CC(C)n1cc(CN2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)cn1.
What is the InChIKey of 3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
The InChIKey is KNUXWIIOLLYFJC-BHDDXSALSA-N. The full InChI is InChI=1S/C22H30N4O/c1-15(2)26-13-16(11-23-26)12-25-14-20(18-4-3-5-19(27)10-18)22-21(25)17-6-8-24(22)9-7-17/h3-5,10-11,13,15,17,20-22,27H,6-9,12,14H2,1-2H3/t20-,21+,22+/m0/s1.
What are the key properties of 3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol?
3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol has a molecular weight of 366.51 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,6R)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol is sourced from PubChem (CID 72928311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).